69008001 -OEChem-04192416583D 75 79 0 0 0 0 0 0 0999 V2000 3.0083 0.6189 2.4260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5018 2.5893 0.2137 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 1.5407 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 0.5021 -1.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 2.2342 -2.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 -1.6047 0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 4.0855 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.8811 1.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -4.6164 -0.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -4.0736 0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 5.0098 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 3.6987 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 4.7974 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 3.9643 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 3.8778 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 2.6741 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 2.7602 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 0.6904 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 -0.6671 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 2.6977 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7338 1.3535 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -2.3688 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.8150 -2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 -1.0380 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -3.3407 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 -1.6204 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -2.8050 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5462 -2.9420 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -1.8039 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -4.9135 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 -0.7599 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -2.7724 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 -1.6527 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.6844 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -2.6966 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -0.4413 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 -1.5066 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 -0.7881 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 0.5940 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 -1.5021 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 1.2620 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6539 -0.8340 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6766 0.5480 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 5.5620 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 5.6427 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 3.1347 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 3.0790 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 4.2341 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 5.7762 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 4.5748 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 4.5439 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 4.5969 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1934 3.6020 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 4.8028 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 2.0985 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 2.9087 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2295 3.5169 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6327 0.9363 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -0.2911 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 -1.3705 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2346 -3.6692 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 -1.1966 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -5.9427 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -0.0037 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 -3.5874 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 -3.4597 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.4246 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -0.1794 -3.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 -0.4850 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 -0.9586 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 -2.5156 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 1.1608 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 -2.5792 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5854 -1.3898 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6253 1.0683 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 41 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 23 1 0 0 0 0 4 36 1 0 0 0 0 5 23 2 0 0 0 0 6 33 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 52 1 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 8 62 1 0 0 0 0 9 25 1 0 0 0 0 9 30 2 0 0 0 0 10 27 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 23 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 63 1 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 72 1 0 0 0 0 40 42 2 0 0 0 0 40 73 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > 69008001 > 1.6 > 1 66 58 101 15 12 80 120 95 64 62 8 37 16 50 36 18 28 33 7 71 60 38 44 94 57 89 47 81 119 113 91 86 68 85 104 97 92 11 99 112 22 77 27 67 5 17 83 14 54 105 87 114 88 61 118 9 55 117 46 108 40 109 82 93 107 51 76 32 30 2 6 26 13 111 59 31 116 84 49 63 110 42 56 65 39 103 52 79 78 106 34 72 23 90 21 70 48 69 96 115 53 43 25 3 10 74 73 29 20 98 4 102 41 24 19 75 100 45 35 > 54 1 -0.18 10 -0.62 13 0.27 15 0.45 16 0.06 17 -0.04 18 0.09 19 0.05 2 -0.19 20 -0.15 21 -0.15 23 0.66 24 -0.15 25 0.31 26 -0.15 27 0.41 28 -0.15 29 0.1 3 -0.28 30 0.47 31 -0.15 32 -0.15 33 0.08 34 0.18 35 -0.15 36 0.28 37 0.42 38 -0.14 39 -0.15 4 -0.43 40 -0.15 41 0.19 42 -0.15 43 -0.15 5 -0.57 52 0.36 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.9 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.6 9 -0.62 > 15 > 14 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 3 8 10 27 cation 3 9 10 30 cation 4 11 12 14 16 hydrophobe 5 3 17 18 20 21 rings 6 19 22 24 25 26 28 rings 6 29 31 32 33 34 35 rings 6 38 39 40 41 42 43 rings 6 9 10 22 25 27 30 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041CFA8100000001 > 108.0172 > 71.219 > 10794284 68 18271811250409577724 13347071 3 18413108372554973184 13383665 225 18189075165831472206 13642711 20 16827252245425901287 14068700 675 18409448124274191876 14294032 229 18115021888963569316 14394314 77 18336550421790897765 144659 178 18411131455417965809 14725015 67 17188406609240341393 14747282 140 18266463105941585173 15276724 80 17968651615186929734 15297060 5 18200878358061276865 15320467 1 18268422435487676313 15444296 7 18187941555514593277 15781502 685 17756720985156580644 15890870 6 18337669708122850549 21795232 40 17898839163927214669 22121540 332 18130492098959389608 3918712 181 18265329496003651345 4394409 98 18191297175515388093 50677037 204 18336549309030052968 6475588 51 18410007732738178536 9982175 49 17895493474033343828 > 836.11 20.5 7.2 1.67 32.19 3.01 -0.61 1.45 -0.78 -10.71 0.46 0.65 0.71 -2.2 > 1796.897 > 462 > 2 5 10 $$$$